Mechanism of Thermal Transport in Zirconia and Yttria-Stabilized Zirconia by Molecular-Dynamics Simulation

Journal of the American Ceramic Society

Volumn 84, Issue 3-12, 2001, Pages 2997-3007

  Schelling, Patrick K ^a   Phillpot, Simon R ^a  

^a ARGONNE NATIONAL LABORATORY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

AMORPHOUS MATERIALS; COMPUTER SIMULATION; CRYSTALLINE MATERIALS; ELECTRON SCATTERING; HIGH TEMPERATURE APPLICATIONS; MOLECULAR DYNAMICS; MOLECULAR VIBRATIONS; PHONONS; SPECIFIC HEAT; THERMAL CONDUCTIVITY OF SOLIDS; VECTORS; YTTRIUM COMPOUNDS;

CRYSTALLINE SOLID; PHONON SCATTERING; WAVE VECTORS; YTTRIA;

ZIRCONIA;

EID: 0035790137     PISSN: 00027820     EISSN: None     Source Type: Journal    
DOI: 10.1111/j.1151-2916.2001.tb01127.x     Document Type: Article

References (33)

1. P. B. Allen, J. L. Feldman, J. Fabian, and F. Wooten, "Diffusons, Locons, and Propagons: Character of Atomic Vibrations in Amorphous Si," Philos. Mag. B, 79 [11/12] 1715-31 (1999).
2. J. L. Feldman, M. D. Kluge, P. B. Allen, and F. Wooten, "Thermal Conductivity and Localization in Glasses: Numerical Study of a Model of Amorphous Silicon," Phys. Rev. B, 48 [17] 12589-602 (1993).
3. G. H. Geiger and D. R. Poirier, Transport Phenomena in Metallurgy; p. 190. Addison-Wesley, Reading, MA, 1973.
4. R. C. Zeller and R. O. Pohl, "Thermal Conductivity and Specific Heat of Noncrystalline Solids," Phys. Rev. B, 4, 2029 (1971).
5. P. W. Anderson, B. I. Halperin, and C. M. Varma, "Anomalous Low-Temperature Thermal Properties of Glasses and Spin Glasses." Philos. Mag., 25, 1-9 (1971).
6. A. Einstein, "Elementare Betrachtungen über die Thermische Molekularbewegung in festen Körpern," Ann. Phys. (Leipsig), 35, 679 (1911).
7. C. Kittel, "Interpretation of the Thermal Conductivity of Glasses," Phys. Rev., 75 [6] 972 (1949).
8. G. A. Slack, Solid State Physics, Vol. 34; p. 1. Edited by F. Seitz and D. Turnbull. Academic Press, New York, 1979.
9. D. G. Cahill and R. O. Pohl, "Heat Flow and Lattice Vibrations in Glasses," Solid State Commun., 70 [10] 927-30 (1989).
10. D. G. Cahill, S. K. Watson, and R. O. Pohl, "Lower Limit to the Thermal Conductivity of Disordered Crystals," Phys. Rev. B, 46 [10] 6131-40 (1992).
11. J.-F. Bisson, D. Fournier, M. Poulain, O. Lavigne, and R. Mevrel, "Thermal Conductivity of Yttria-Zirconia Single Crystals, Determined with Spatially Resolved Infrared Thermography," J. Am. Ceram. Soc., 83 [8] 1993-98 (2000).
12. S. R. Raghavan, H. Wang, R. B Dinwiddie, W. D. Porter, and M. J. Mayo, "The Effect of Grain Size, Porosity, and Yttria Content on the Thermal Conductivity of Nanocrystalline Zirconia," Scr. Mater., 39 [8] 1119-25 (1998).
13. F. J. Walker and A. C. Anderson, "Low-Energy Excitations in Yttria-Stabilized Zirconia," Phys. Rev. B, 29 [10] 5881-90 (1984).
14. G. E. Youngblood, R. W. Rice, and R. I. Ingel, "Thermal Diffusivity of Partially and Fully Stabilized (Yttria) Zirconia Single Crystals," J. Am. Ceram. Soc., 71 [4] 255-60 (1988).
15. 2 Ceramics: A Survey," Am. Ceram. Soc. Bull., 66 [5] 799-806 (1987).
16. G. Soyez, J. A. Eastman, L. J. Thompson, R. J. DiMelfi, G.-R. Bai, P. M. Baldo, A. W. McCormick, A. A. Elmustafa, M. F. Tambwe, and D. S. Stone, "Grain-Size-Dependent Thermal Conductivity of Nanocrystalline Yttria-Stabilized Zirconia Films Grown by Metal-Organic Chemical Vapor Deposition," J. Appl. Phys., 77 [8] 1155-57 (2000).
17. P. Aldebert and J.-P. Traverse, "Structure and Ionic Mobility of Zirconia at High Temperature," J. Am. Ceram. Soc., 68 [1] 34-40 (1985).
18. 2(g)", High Temp. Sci., 7, 304-16 (1975).
19. 2," Solid State Ionics, 128, 243-54 (2000).
20. P. K. Schelling, S. R. Phillpot, and D. Wolf, "Mechanism of the Cubic to Tetragonal Phase Transformation in Zirconia and Yttria-Stabilized Zirconia by Molecular-Dynamics Simulation," submitted to J. Am. Ceram. Soc.
21. D. W. Liu, "Spectroscopic Studies of Phonons in Zirconia-Yttria Mixed Crystals at Elevated Temperatures"; Ph.D. Thesis. Northeastern University, Boston, MA, 1984.
22. J. Cai, Y. S. Raptis, and E. Anastassakis, "Temperature Dependence of Raman Scattering in Stabilized Cubic Zirconia," Phys. Rev. B, 51, 201 (1995).
23. S. Fabris, A. T. Paxton, and M. W. Finnis, "Relative Energetics and Structural Properties of Zirconia Using a Self-Consistent Tight-Binding Model," Phys. Rev. B, 61 [10] 6617-30 (2000).
24. F. Detraux, Ph. Ghosez, and X. Gonze, "Long Range Coulomb Interactions in Zirconia," Phys. Rev. Lett., 81, 3297-300 (1998).
25. 2," Phys. Rev. Lett., 78 [21] 4063-66 (1997).
26. 3, Oxygen Conductor," Phys. Rev. B, 21 [2] 585-8 (1980).
27. P. Jund and R. Jullien, "Molecular-Dynamics Calculation of the Thermal Conductivity of Vitreous Silica," Phys. Rev B, 59 [21] 13707-11 (1999).
28. J. Li, L. Porter, and S. Yip, "Atomistic Modeling of Finite-Temperature Properties of Crystalline β-SiC," J. Nucl. Mater., 255, 139-52 (1998).
29. S. G. Volz and G. Chen, "Molecular-Dynamics Simulation of Thermal Conductivity of Silicon Crystals," Phys. Rev. B, 61 [4] 2651-56 (2000).
30. -1 Summation," J. Chem. Phys., 110 [17] 8254-82 (1999).
31. C. Oligschelger and J. C. Schön, "Simulation of Thermal Conductivity and Heat Transport in Solids," Phys Rev. B, 59 [6] 4125-33 (1999).
32. E. Abrahams, P. W. Anderson, D. C. Licciardello, and T. V. Ramakrishnan, "Scaling Theory of Localization: Absence of Quantum Diffusion in Two Dimensions," Phys. Rev. Lett., 42 [10] 673-76 (1979).
33. E. S. Alber, J. L. Bassani, V. Vitek, and G. J. Wang, "Stoneley Wave and Grain-Boundary Phonons," Modell. Simul. Mater. Sci. Eng., 2, 455-72 (1994).